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#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/08/2100885.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100885
loop_
_publ_author_name
'Prout, K.'
'Mtetwa, V. S. B.'
'Rossotti, F. J. C.'
_publ_section_title
;
 Structure and stability of carboxylate complexes. XIX. The structures
 of diamminebis(glycolato)copper(II),
 tetraamminebis(ethoxyacetato)copper(II),
 bis(glycolato)bis(pyridine)copper(II) and
 bis(ethoxyacetato)bis(pyridine)copper(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              73
_journal_page_last               79
_journal_paper_doi               10.1107/S010876819200661X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H24 Cu N2 O6'
_chemical_formula_weight         427.9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.579(5)
_cell_length_b                   14.220(10)
_cell_length_c                   13.904(3)
_cell_volume                     1869.6(17)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.19
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_F_000             892
_cod_data_source_file            ha0096.cif
_cod_data_source_block           ha0096d
_cod_original_cell_volume        1870
_cod_original_formula_sum        'C18 H24 Cu1 N2 O6'
_cod_database_code               2100885
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu .0000 .14180(10) .2500 .0245
N(1) .0000 -.0042(2) .2500 .0250
N(2) .0000 .2872(2) .2500 .0287
C(33) .0000 -.2000(2) .2500 .0378
C(333) .0000 .4830(3) .2500 .0403
O(3) .0117(2) .1280(2) .42370(10) .0337
C(3) -.0832(4) .1353(3) .4932(2) .0391
C(4) -.2310(4) .1344(4) .4418(3) .0498
C(111) -.0102(4) .3364(2) .1665(2) .0343
O(2) .3808(3) .1392(2) .4219(2) .0476
O(1) .2001(2) .1446(2) .30150(10) .0319
C(222) -.0094(4) .4339(2) .1638(3) .0399
C(11) -.1178(3) -.0523(2) .2556(2) .0312
C(22) -.1212(4) -.1510(2) .2566(3) .0368
C(2) .1553(4) .1297(2) .4662(2) .0349
C(1) .2541(3) .1375(2) .3913(2) .0312
H(333) .0000 .541(5) .2500 .055(18)
H(33) .0000 -.273(5) .2500 .07(2)
H(30) -.056(4) .195(3) .533(3) .033(9)
H(11) -.202(4) -.019(2) .259(3) .030(9)
H(31) -.067(4) .085(3) .534(3) .051(12)
H(22) -.210(4) -.180(3) .262(3) .048(12)
H(201) .185(5) .084(3) .501(4) .064(14)
H(401) -.298(5) .141(3) .481(3) .053(12)
H(402) -.249(5) .190(4) .399(4) .068(15)
H(202) .177(4) .190(3) .513(3) .053(12)
H(403) -.255(5) .072(4) .406(4) .078(16)
H(111) -.017(5) .289(4) .101(4) .083(17)
H(222) -.016(6) .472(4) .100(4) .088(18)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) Cu O(3) 75.31(8)
O(1) Cu N(1) 91.16(7)
O(3) Cu N(1) 85.33(6)
O(1) Cu N(2) 88.84(7)
O(3) Cu N(2) 94.67(6)
Cu O(1) C(1) 125.6(2)
O(1) C(1) O(2) 124.3(3)
O(1) C(1) C(2) 118.5(3)
O(2) C(1) C(2) 117.2(3)
C(1) C(2) O(3) 112.8(3)
C(2) O(3) Cu 107.8(2)
C(2) O(3) C(3) 113.5(3)
Cu O(3) C(3) 137.6(2)
O(3) C(3) C(4) 109.6(3)
Cu N(1) C(11) 120.9(3)
Cu N(2) C(111) 121.3(2)
N(1) C(11) C(22) 122.4(3)
C(11) C(22) C(33) 119.1(3)
C(111) C(222) C(333) 118.9(4)
N(2) C(111) C(222) 122.9(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu O(1) 1.936(2)
Cu O(3) 2.408(2)
O(1) C(1) 1.278(3)
O(2) C(1) 1.220(4)
C(1) C(2) 1.519(5)
C(2) O(3) 1.408(4)
O(3) C(3) 1.432(4)
C(3) C(4) 1.481(3)
N(1) C(11) 1.333(3)
C(11) C(22) 1.405(6)
C(22) C(33) 1.369(4)
N(2) C(111) 1.346(4)
C(111) C(222) 1.388(4)
C(222) C(333) 1.377(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139063148
